#DFF:MSD
#Model Structure Data File    Energy = 0.0
PBC:   22.990429   22.990429   22.990429   90.000000   90.000000   90.000000  
180
1      C0     6    c2           c_4   -0.129000   2.359934     6.721685    -1.148377     1    UNK       1
2      C1     6    c1           c_4    0.257700   2.252240     7.848822    -0.136063     1    UNK       2
3      O2     8    o5           o_2   -0.682500   2.809022     7.481764     1.112010     1    UNK       2
4      H3     1    h3           h_1    0.043000   2.831063     5.823120    -0.692232     1    UNK       1
5      H4     1    h3           h_1    0.043000   1.339853     6.453196    -1.505327     1    UNK       1
6      H5     1    h3           h_1    0.043000   2.970588     7.063105    -2.011767     1    UNK       1
7      H6     1    h3           h_1    0.043000   1.180653     8.107734     0.007177     1    UNK       2
8      H7     1    h3           h_1    0.043000   2.790700     8.738483    -0.527226     1    UNK       2
9      H8     1    h4           h_1p   0.338800   2.008447     7.256726     1.691409     1    UNK       2
10     C0     6    c2           c_4   -0.129000   10.244476    13.718992   -0.079195     2    UNK       3
11     C1     6    c1           c_4    0.257700   10.660067    15.179189   -0.035321     2    UNK       4
12     O2     8    o5           o_2   -0.682500   9.542786     16.033329    0.121362     2    UNK       4
13     H3     1    h3           h_1    0.043000   9.138862     13.619384   -0.007459     2    UNK       3
14     H4     1    h3           h_1    0.043000   10.586243    13.271103   -1.039744     2    UNK       3
15     H5     1    h3           h_1    0.043000   10.721555    13.177756    0.766009     2    UNK       3
16     H6     1    h3           h_1    0.043000   11.183408    15.436866   -0.981665     2    UNK       4
17     H7     1    h3           h_1    0.043000   11.356649    15.331169    0.816806     2    UNK       4
18     H8     1    h4           h_1p   0.338800   9.368841     16.397785   -0.808251     2    UNK       4
19     C0     6    c2           c_4   -0.129000   2.454815     15.436191   -1.242435     3    UNK       5
20     C1     6    c1           c_4    0.257700   2.481788     15.487014    0.275296     3    UNK       6
21     O2     8    o5           o_2   -0.682500   2.519222     14.189364    0.838436     3    UNK       6
22     H3     1    h3           h_1    0.043000   2.441212     14.384088   -1.603465     3    UNK       5
23     H4     1    h3           h_1    0.043000   1.540595     15.955930   -1.608685     3    UNK       5
24     H5     1    h3           h_1    0.043000   3.353519     15.953947   -1.641395     3    UNK       5
25     H6     1    h3           h_1    0.043000   1.572094     16.013296    0.637696     3    UNK       6
26     H7     1    h3           h_1    0.043000   3.381221     16.051574    0.601999     3    UNK       6
27     H8     1    h4           h_1p   0.338800   1.566739     14.014198    1.137366     3    UNK       6
28     C0     6    c2           c_4   -0.129000  -5.500342    -0.889809     6.522960     4    UNK       7
29     C1     6    c1           c_4    0.257700  -5.389945     0.202490     7.572489     4    UNK       8
30     O2     8    o5           o_2   -0.682500  -4.695849    -0.247717     8.720517     4    UNK       8
31     H3     1    h3           h_1    0.043000  -5.035897    -1.834126     6.883522     4    UNK       7
32     H4     1    h3           h_1    0.043000  -6.575800    -1.076923     6.302860     4    UNK       7
33     H5     1    h3           h_1    0.043000  -4.990260    -0.556498     5.593643     4    UNK       7
34     H6     1    h3           h_1    0.043000  -6.411244     0.525535     7.869881     4    UNK       8
35     H7     1    h3           h_1    0.043000  -4.848485     1.069166     7.136442     4    UNK       8
36     H8     1    h4           h_1p   0.338800  -5.424044    -0.441669     9.398294     4    UNK       8
37     C0     6    c2           c_4   -0.129000  -4.292838    -0.928097    -0.716738     5    UNK       9
38     C1     6    c1           c_4    0.257700  -5.286980     0.147033    -0.313509     5    UNK      10
39     O2     8    o5           o_2   -0.682500  -5.900257    -0.150566     0.926552     5    UNK      10
40     H3     1    h3           h_1    0.043000  -4.269940    -1.748347     0.034339     5    UNK       9
41     H4     1    h3           h_1    0.043000  -4.591379    -1.349525    -1.703316     5    UNK       9
42     H5     1    h3           h_1    0.043000  -3.281324    -0.476265    -0.803904     5    UNK       9
43     H6     1    h3           h_1    0.043000  -6.072367     0.227969    -1.096111     5    UNK      10
44     H7     1    h3           h_1    0.043000  -4.754925     1.119030    -0.232376     5    UNK      10
45     H8     1    h4           h_1p   0.338800  -6.813859    -0.512386     0.678193     5    UNK      10
46     C0     6    c2           c_4   -0.129000  -5.319648     7.008759     14.063797    6    UNK      11
47     C1     6    c1           c_4    0.257700  -4.660335     7.491173     15.344187    6    UNK      12
48     O2     8    o5           o_2   -0.682500  -5.562814     7.469425     16.433904    6    UNK      12
49     H3     1    h3           h_1    0.043000  -6.390356     6.762386     14.237964    6    UNK      11
50     H4     1    h3           h_1    0.043000  -5.253846     7.811419     13.294725    6    UNK      11
51     H5     1    h3           h_1    0.043000  -4.786152     6.106074     13.695759    6    UNK      11
52     H6     1    h3           h_1    0.043000  -4.295901     8.530933     15.196080    6    UNK      12
53     H7     1    h3           h_1    0.043000  -3.795110     6.833506     15.575065    6    UNK      12
54     H8     1    h4           h_1p   0.338800  -5.850258     8.434927     16.545468    6    UNK      12
55     C0     6    c2           c_4   -0.129000  -5.030970     14.016838    14.492967    7    UNK      13
56     C1     6    c1           c_4    0.257700  -4.713555     15.283532    15.268566    7    UNK      14
57     O2     8    o5           o_2   -0.682500  -5.769271     15.636642    16.142179    7    UNK      14
58     H3     1    h3           h_1    0.043000  -6.045084     13.638614    14.749810    7    UNK      13
59     H4     1    h3           h_1    0.043000  -4.993076     14.237783    13.402182    7    UNK      13
60     H5     1    h3           h_1    0.043000  -4.273154     13.240823    14.734680    7    UNK      13
61     H6     1    h3           h_1    0.043000  -4.542717     16.115723    14.551542    7    UNK      14
62     H7     1    h3           h_1    0.043000  -3.788609     15.121405    15.862394    7    UNK      14
63     H8     1    h4           h_1p   0.338800  -6.257619     16.383836    15.662092    7    UNK      14
64     C0     6    c2           c_4   -0.129000   2.360762     16.230383    7.213037     8    UNK      15
65     C1     6    c1           c_4    0.257700   2.169898     15.028118    8.121302     8    UNK      16
66     O2     8    o5           o_2   -0.682500   2.878096     13.899243    7.645359     8    UNK      16
67     H3     1    h3           h_1    0.043000   2.998222     15.969758    6.339441     8    UNK      15
68     H4     1    h3           h_1    0.043000   1.366409     16.571809    6.845946     8    UNK      15
69     H5     1    h3           h_1    0.043000   2.838638     17.051553    7.789426     8    UNK      15
70     H6     1    h3           h_1    0.043000   1.087360     14.780882    8.174562     8    UNK      16
71     H7     1    h3           h_1    0.043000   2.533734     15.283197    9.139635     8    UNK      16
72     H8     1    h4           h_1p   0.338800   2.171846     13.325507    7.198926     8    UNK      16
73     C0     6    c2           c_4   -0.129000   9.651537     6.694808    -1.031676     9    UNK      17
74     C1     6    c1           c_4    0.257700   9.961410     7.869353    -0.119952     9    UNK      18
75     O2     8    o5           o_2   -0.682500   10.766121    7.478403     0.976416     9    UNK      18
76     H3     1    h3           h_1    0.043000   10.098547    5.756587    -0.634973     9    UNK      17
77     H4     1    h3           h_1    0.043000   8.547357     6.568090    -1.100909     9    UNK      17
78     H5     1    h3           h_1    0.043000   10.059441    6.900975    -2.044602     9    UNK      17
79     H6     1    h3           h_1    0.043000   9.007987     8.293570     0.263292     9    UNK      18
80     H7     1    h3           h_1    0.043000   10.495887    8.648915    -0.703955     9    UNK      18
81     H8     1    h4           h_1p   0.338800   10.119048    7.403211     1.752888     9    UNK      18
82     C0     6    c2           c_4   -0.129000   9.685972     6.143619     15.107976    10   UNK      19
83     C1     6    c1           c_4    0.257700   10.166194    7.549736     14.793271    10   UNK      20
84     O2     8    o5           o_2   -0.682500   10.554175    8.241211     15.965344    10   UNK      20
85     H3     1    h3           h_1    0.043000   9.710290     5.952547     16.203580    10   UNK      19
86     H4     1    h3           h_1    0.043000   8.640453     6.025027     14.743437    10   UNK      19
87     H5     1    h3           h_1    0.043000   10.339019    5.409670     14.588592    10   UNK      19
88     H6     1    h3           h_1    0.043000   9.345782     8.111349     14.295914    10   UNK      20
89     H7     1    h3           h_1    0.043000   11.034236    7.488957     14.102436    10   UNK      20
90     H8     1    h4           h_1p   0.338800   9.772143     8.852335     16.170813    10   UNK      20
91     C0     6    c2           c_4   -0.129000  -6.193039     7.662116    -0.788954     11   UNK      21
92     C1     6    c1           c_4    0.257700  -4.990831     7.847261     0.120570     11   UNK      22
93     O2     8    o5           o_2   -0.682500  -4.444073     6.604444     0.519174     11   UNK      22
94     H3     1    h3           h_1    0.043000  -6.417315     6.582295    -0.934341     11   UNK      21
95     H4     1    h3           h_1    0.043000  -7.078355     8.156441    -0.328603     11   UNK      21
96     H5     1    h3           h_1    0.043000  -5.982649     8.133327    -1.773132     11   UNK      21
97     H6     1    h3           h_1    0.043000  -5.303051     8.412773     1.025316     11   UNK      22
98     H7     1    h3           h_1    0.043000  -4.214593     8.429531    -0.420595     11   UNK      22
99     H8     1    h4           h_1p   0.338800  -4.787858     6.466108     1.462541     11   UNK      22
100    C0     6    c2           c_4   -0.129000  -5.612316     15.562804    6.547733     12   UNK      23
101    C1     6    c1           c_4    0.257700  -5.009872     15.449359    7.937340     12   UNK      24
102    O2     8    o5           o_2   -0.682500  -4.938110     14.102236    8.364581     12   UNK      24
103    H3     1    h3           h_1    0.043000  -5.901969     14.561771    6.158524     12   UNK      23
104    H4     1    h3           h_1    0.043000  -6.518361     16.208530    6.594496     12   UNK      23
105    H5     1    h3           h_1    0.043000  -4.868906     16.026073    5.863895     12   UNK      23
106    H6     1    h3           h_1    0.043000  -5.636810     16.023812    8.653441     12   UNK      24
107    H7     1    h3           h_1    0.043000  -3.986550     15.881881    7.923936     12   UNK      24
108    H8     1    h4           h_1p   0.338800  -5.722410     13.993914    8.997357     12   UNK      24
109    C0     6    c2           c_4   -0.129000   8.951436    -0.797174     15.047761    13   UNK      25
110    C1     6    c1           c_4    0.257700   10.099088    0.196615     15.093541    13   UNK      26
111    O2     8    o5           o_2   -0.682500   11.248745   -0.364223     15.698662    13   UNK      26
112    H3     1    h3           h_1    0.043000   9.240462    -1.758567     15.526965    13   UNK      25
113    H4     1    h3           h_1    0.043000   8.077752    -0.370818     15.590864    13   UNK      25
114    H5     1    h3           h_1    0.043000   8.668846    -0.980476     13.988774    13   UNK      25
115    H6     1    h3           h_1    0.043000   9.783214     1.090323     15.674368    13   UNK      26
116    H7     1    h3           h_1    0.043000   10.348874    0.508148     14.056720    13   UNK      26
117    H8     1    h4           h_1p   0.338800   11.250296    0.012360     16.639644    13   UNK      26
118    C0     6    c2           c_4   -0.129000  -4.686897     7.552318     6.472088     14   UNK      27
119    C1     6    c1           c_4    0.257700  -5.309512     7.866097     7.821425     14   UNK      28
120    O2     8    o5           o_2   -0.682500  -5.508900     6.693139     8.587478     14   UNK      28
121    H3     1    h3           h_1    0.043000  -4.539908     6.456587     6.348733     14   UNK      27
122    H4     1    h3           h_1    0.043000  -5.360564     7.919814     5.665129     14   UNK      27
123    H5     1    h3           h_1    0.043000  -3.706559     8.069592     6.392868     14   UNK      27
124    H6     1    h3           h_1    0.043000  -6.289620     8.365985     7.662200     14   UNK      28
125    H7     1    h3           h_1    0.043000  -4.637986     8.554421     8.377937     14   UNK      28
126    H8     1    h4           h_1p   0.338800  -6.497036     6.490109     8.489340     14   UNK      28
127    C0     6    c2           c_4   -0.129000   10.439267    8.297375     6.818586     15   UNK      29
128    C1     6    c1           c_4    0.257700   9.737679     7.589222     7.964496     15   UNK      30
129    O2     8    o5           o_2   -0.682500   10.243220    6.281332     8.154956     15   UNK      30
130    H3     1    h3           h_1    0.043000   11.191378    7.630642     6.341882     15   UNK      29
131    H4     1    h3           h_1    0.043000   9.684016     8.593910     6.055876     15   UNK      29
132    H5     1    h3           h_1    0.043000   10.943670    9.208550     7.206204     15   UNK      29
133    H6     1    h3           h_1    0.043000   8.649954     7.528693     7.743045     15   UNK      30
134    H7     1    h3           h_1    0.043000   9.885520     8.175807     8.896432     15   UNK      30
135    H8     1    h4           h_1p   0.338800   9.553084     5.676639     7.724464     15   UNK      30
136    C0     6    c2           c_4   -0.129000   3.640503    -0.867920     15.284997    16   UNK      31
137    C1     6    c1           c_4    0.257700   2.382239    -0.186730     14.775518    16   UNK      32
138    O2     8    o5           o_2   -0.682500   1.494407     0.123485     15.832846    16   UNK      32
139    H3     1    h3           h_1    0.043000   3.595224    -1.010549     16.387293    16   UNK      31
140    H4     1    h3           h_1    0.043000   3.740298    -1.863150     14.795486    16   UNK      31
141    H5     1    h3           h_1    0.043000   4.523478    -0.244313     15.027355    16   UNK      31
142    H6     1    h3           h_1    0.043000   1.868574    -0.862070     14.057246    16   UNK      32
143    H7     1    h3           h_1    0.043000   2.665926     0.751049     14.251556    16   UNK      32
144    H8     1    h4           h_1p   0.338800   0.786295    -0.600464     15.791122    16   UNK      32
145    C0     6    c2           c_4   -0.129000  -6.023989     0.147046     14.422355    17   UNK      33
146    C1     6    c1           c_4    0.257700  -4.867619     0.123143     15.406760    17   UNK      34
147    O2     8    o5           o_2   -0.682500  -4.709767    -1.155272     15.992558    17   UNK      34
148    H3     1    h3           h_1    0.043000  -6.531545    -0.842048     14.383242    17   UNK      33
149    H4     1    h3           h_1    0.043000  -6.760103     0.918698     14.742906    17   UNK      33
150    H5     1    h3           h_1    0.043000  -5.639098     0.406936     13.412788    17   UNK      33
151    H6     1    h3           h_1    0.043000  -5.057807     0.868582     16.209256    17   UNK      34
152    H7     1    h3           h_1    0.043000  -3.932598     0.396606     14.872535    17   UNK      34
153    H8     1    h4           h_1p   0.338800  -5.127915    -1.067355     16.911627    17   UNK      34
154    C0     6    c2           c_4   -0.129000   9.662968     15.586380    14.244427    18   UNK      35
155    C1     6    c1           c_4    0.257700   10.370617    15.436159    15.579898    18   UNK      36
156    O2     8    o5           o_2   -0.682500   10.384393    14.088880    16.012418    18   UNK      36
157    H3     1    h3           h_1    0.043000   9.272941     14.606632    13.890275    18   UNK      35
158    H4     1    h3           h_1    0.043000   8.811019     16.294027    14.360544    18   UNK      35
159    H5     1    h3           h_1    0.043000   10.376679    15.994056    13.496545    18   UNK      35
160    H6     1    h3           h_1    0.043000   9.847361     16.055636    16.340360    18   UNK      36
161    H7     1    h3           h_1    0.043000   11.416725    15.796039    15.477001    18   UNK      36
162    H8     1    h4           h_1p   0.338800   9.650365     14.037953    16.709464    18   UNK      36
163    C0     6    c2           c_4   -0.129000   9.916574     14.329027    6.563479     19   UNK      37
164    C1     6    c1           c_4    0.257700   9.771683     15.436190    7.593049     19   UNK      38
165    O2     8    o5           o_2   -0.682500   10.688589    15.278056    8.659210     19   UNK      38
166    H3     1    h3           h_1    0.043000   10.698062    13.600241    6.872669     19   UNK      37
167    H4     1    h3           h_1    0.043000   8.944410     13.795438    6.462270     19   UNK      37
168    H5     1    h3           h_1    0.043000   10.191822    14.775038    5.583570     19   UNK      37
169    H6     1    h3           h_1    0.043000   8.737090     15.421555    7.999563     19   UNK      38
170    H7     1    h3           h_1    0.043000   9.953039     16.414811    7.099234     19   UNK      38
171    H8     1    h4           h_1p   0.338800   10.137110    14.883779    9.412656     19   UNK      38
172    C0     6    c2           c_4   -0.129000   2.645073     6.333367     14.520622    20   UNK      39
173    C1     6    c1           c_4    0.257700   2.818131     7.725499     15.102719    20   UNK      40
174    O2     8    o5           o_2   -0.682500   2.023327     7.908050     16.259172    20   UNK      40
175    H3     1    h3           h_1    0.043000   1.903947     5.747604     15.108042    20   UNK      39
176    H4     1    h3           h_1    0.043000   2.286860     6.419278     13.469733    20   UNK      39
177    H5     1    h3           h_1    0.043000   3.624687     5.808804     14.530538    20   UNK      39
178    H6     1    h3           h_1    0.043000   2.524842     8.478044     14.338843    20   UNK      40
179    H7     1    h3           h_1    0.043000   3.886515     7.875999     15.367953    20   UNK      40
180    H8     1    h4           h_1p   0.338800   1.224880     8.442956     15.937266    20   UNK      40
160
1      2      1     
3      2      1     
1      4      1     
1      5      1     
1      6      1     
2      7      1     
2      8      1     
3      9      1     
10     11     1     
12     11     1     
10     13     1     
10     14     1     
10     15     1     
11     16     1     
11     17     1     
12     18     1     
19     20     1     
21     20     1     
19     22     1     
19     23     1     
19     24     1     
20     25     1     
20     26     1     
21     27     1     
28     29     1     
30     29     1     
28     31     1     
28     32     1     
28     33     1     
29     34     1     
29     35     1     
30     36     1     
37     38     1     
39     38     1     
37     40     1     
37     41     1     
37     42     1     
38     43     1     
38     44     1     
39     45     1     
46     47     1     
48     47     1     
46     49     1     
46     50     1     
46     51     1     
47     52     1     
47     53     1     
48     54     1     
55     56     1     
57     56     1     
55     58     1     
55     59     1     
55     60     1     
56     61     1     
56     62     1     
57     63     1     
64     65     1     
66     65     1     
64     67     1     
64     68     1     
64     69     1     
65     70     1     
65     71     1     
66     72     1     
73     74     1     
75     74     1     
73     76     1     
73     77     1     
73     78     1     
74     79     1     
74     80     1     
75     81     1     
82     83     1     
84     83     1     
82     85     1     
82     86     1     
82     87     1     
83     88     1     
83     89     1     
84     90     1     
91     92     1     
93     92     1     
91     94     1     
91     95     1     
91     96     1     
92     97     1     
92     98     1     
93     99     1     
100    101    1     
102    101    1     
100    103    1     
100    104    1     
100    105    1     
101    106    1     
101    107    1     
102    108    1     
109    110    1     
111    110    1     
109    112    1     
109    113    1     
109    114    1     
110    115    1     
110    116    1     
111    117    1     
118    119    1     
120    119    1     
118    121    1     
118    122    1     
118    123    1     
119    124    1     
119    125    1     
120    126    1     
127    128    1     
129    128    1     
127    130    1     
127    131    1     
127    132    1     
128    133    1     
128    134    1     
129    135    1     
136    137    1     
138    137    1     
136    139    1     
136    140    1     
136    141    1     
137    142    1     
137    143    1     
138    144    1     
145    146    1     
147    146    1     
145    148    1     
145    149    1     
145    150    1     
146    151    1     
146    152    1     
147    153    1     
154    155    1     
156    155    1     
154    157    1     
154    158    1     
154    159    1     
155    160    1     
155    161    1     
156    162    1     
163    164    1     
165    164    1     
163    166    1     
163    167    1     
163    168    1     
164    169    1     
164    170    1     
165    171    1     
172    173    1     
174    173    1     
172    175    1     
172    176    1     
172    177    1     
173    178    1     
173    179    1     
174    180    1     
